MMsINC Database Search


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MMsINC code: MMs00252597

Type: Neutral
Formula: C₂₀H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cc(F)cc3)CC1)c1ccccc1C(OC)=O

InChI:

InChI=1/C20H20FN3O4S/c1-28-20(25)16-4-2-3-5-19(16)29(26,27)23-10-8-15(9-11-23)24-13-22-17-12-14(21)6-7-18(17)24/h2-7,12-13,15H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4796 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -4.63558	SlogP: 3.0833	Reactive groups: 0

Topological Properties
Globularity: 0.0425102	Sterimol/B1: 3.08946	Sterimol/B2: 3.24466	Sterimol/B3: 4.24969
Sterimol/B4: 6.45856	Sterimol/L: 19.8589

Surface and Volume Properties
Accessible surface: 610.529	Positive charged surface: 376.619	Negative charged surface: 233.91	Volume: 361.5
Hydrophobic surface: 515.445	Hydrophilic surface: 95.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.